A quantum-mechanical study of the stability of SnO 2 nanocrystalline grains |
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| Authors: | A M Mazzone |
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| Institution: | 1. Materials Science and Technology Division, MST-CINT , Los Alamos National Laboratory , Los Alamos, NM 87545, USA yunche@lanl.gov;3. Materials Science and Technology Division, MST-CINT , Los Alamos National Laboratory , Los Alamos, NM 87545, USA;4. Department of Engineering Physics, Engineering Mechanics Program, Biomedical Engineering Department , Materials Science Program and Rheology Research Center, University of Wisconsin–Madison , 147 Engineering Research Building, 1500 Engineering Drive, Madison, WI 53706-1687, USA |
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| Abstract: | The purpose of this study is to gain insight into the instability which is observed, under operative conditions, in SnO 2 nanocrystalline materials. For this purpose, the binding and fragmentation energies of SnO 2 crystalline grains have been evaluated quantum-mechanically at a semiempirical level using the extended Debye-Hückel approximation. The inner structure of the grains is assumed to be an unreconstructed rutile lattice, as in the parent solid. The grain size and shape are variable and a parametric search has been carried out on both quantities. In broad terms the grains show a bulk-like behaviour, as their characteristic energies are approximately independent of their size and shape. However, the increases in the grain size and in the oxygen content may increase the grain stability. These features are discussed in the light of the properties of small clusters formed by tin and oxygen. |
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